2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione

C17H11NO2S — CID 4702112

IUPAC2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione
SMILESCN1C(=C2C(=O)c3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C17H11NO2S/c1-18-12-8-4-5-9-13(12)21-17(18)14-15(19)10-6-2-3-7-11(10)16(14)20/h2-9H,1H3
InChIKeyCJJZPFYTFRLJEV-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.52
Rot. Bonds

About 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione

2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione (PubChem CID 4702112) has the molecular formula C17H11NO2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione
PubChem CID4702112
Molecular FormulaC17H11NO2S
Molecular Weight293.35 g/mol
Exact Mass293.05
IUPAC Name2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione
SMILESCN1C(=C2C(=O)c3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C17H11NO2S/c1-18-12-8-4-5-9-13(12)21-17(18)14-15(19)10-6-2-3-7-11(10)16(14)20/h2-9H,1H3
InChIKeyCJJZPFYTFRLJEV-UHFFFAOYSA-N
XLogP3.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione (CID 4702112) is 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione is CN1C(=C2C(=O)c3ccccc3C2=O)Sc2ccccc21.
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione?
The InChIKey is CJJZPFYTFRLJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S/c1-18-12-8-4-5-9-13(12)21-17(18)14-15(19)10-6-2-3-7-11(10)16(14)20/h2-9H,1H3.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione?
2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione has a molecular weight of 293.35 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-2-ylidene)indene-1,3-dione is sourced from PubChem (CID 4702112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).